Materials Data on SnAsPd6 by Materials Project

Abstract

Pd6SnAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sn, and three equivalent As atoms. There are one shorter (2.74 Å) and three longer (2.84 Å) Pd–Pd bond lengths. The Pd–Sn bond length is 2.86 Å. All Pd–As bond lengths are 2.72 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Pd, three equivalent Sn, and one As atom. There are three shorter (2.69 Å) and one longer (2.77 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.81 Å. The Pd–As bond length is 2.60 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Sn atoms. All Pd–Sn bond lengths are 3.12 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.